N-[2-[2-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(5-methoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline

C45H48N3O2+ — CID 59171354

IUPACN-[2-[2-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(5-methoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline
SMILESCOc1ccc2c(c1)C(C)(C)C(=CC=C1CCC(C=CC3=[N+](C)c4ccc(OC)cc4C3(C)C)=C1N(c1ccccc1)c1ccccc1)N2C
InChIInChI=1S/C45H48N3O2/c1-44(2)37-29-35(49-7)23-25-39(37)46(5)41(44)27-21-31-19-20-32(43(31)48(33-15-11-9-12-16-33)34-17-13-10-14-18-34)22-28-42-45(3,4)38-30-36(50-8)24-26-40(38)47(42)6/h9-18,21-30H,19-20H2,1-8H3/q+1
InChIKeyJKIRMBCYBSVOGG-UHFFFAOYSA-N
MW662.90 g/mol
LogP10.39
Rot. Bonds8

About N-[2-[2-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(5-methoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline

N-[2-[2-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(5-methoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline (PubChem CID 59171354) has the molecular formula C45H48N3O2+ and a molecular weight of 662.90 g/mol. Its IUPAC name is N-[2-[2-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(5-methoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline.

Molecular Properties

Compound NameN-[2-[2-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(5-methoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline
PubChem CID59171354
Molecular FormulaC45H48N3O2+
Molecular Weight662.90 g/mol
Exact Mass662.37
IUPAC NameN-[2-[2-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(5-methoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline
SMILESCOc1ccc2c(c1)C(C)(C)C(=CC=C1CCC(C=CC3=[N+](C)c4ccc(OC)cc4C3(C)C)=C1N(c1ccccc1)c1ccccc1)N2C
InChIInChI=1S/C45H48N3O2/c1-44(2)37-29-35(49-7)23-25-39(37)46(5)41(44)27-21-31-19-20-32(43(31)48(33-15-11-9-12-16-33)34-17-13-10-14-18-34)22-28-42-45(3,4)38-30-36(50-8)24-26-40(38)47(42)6/h9-18,21-30H,19-20H2,1-8H3/q+1
InChIKeyJKIRMBCYBSVOGG-UHFFFAOYSA-N
XLogP10.39
TPSA27.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.90
LogP ≤ 510.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(5-methoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline?
The IUPAC name of N-[2-[2-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(5-methoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline (CID 59171354) is N-[2-[2-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(5-methoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline.
What is the SMILES notation for N-[2-[2-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(5-methoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline?
The canonical SMILES for N-[2-[2-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(5-methoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline is COc1ccc2c(c1)C(C)(C)C(=CC=C1CCC(C=CC3=[N+](C)c4ccc(OC)cc4C3(C)C)=C1N(c1ccccc1)c1ccccc1)N2C.
What is the InChIKey of N-[2-[2-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(5-methoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline?
The InChIKey is JKIRMBCYBSVOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48N3O2/c1-44(2)37-29-35(49-7)23-25-39(37)46(5)41(44)27-21-31-19-20-32(43(31)48(33-15-11-9-12-16-33)34-17-13-10-14-18-34)22-28-42-45(3,4)38-30-36(50-8)24-26-40(38)47(42)6/h9-18,21-30H,19-20H2,1-8H3/q+1.
What are the key properties of N-[2-[2-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(5-methoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline?
N-[2-[2-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(5-methoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline has a molecular weight of 662.90 g/mol, XLogP of 10.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(5-methoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline is sourced from PubChem (CID 59171354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).